4-(benzotriazol-1-yl)-5-methylhexan-2-one

C13H17N3O — CID 86056304

IUPAC4-(benzotriazol-1-yl)-5-methylhexan-2-one
SMILESCC(=O)CC(C(C)C)n1nnc2ccccc21
InChIInChI=1S/C13H17N3O/c1-9(2)13(8-10(3)17)16-12-7-5-4-6-11(12)14-15-16/h4-7,9,13H,8H2,1-3H3
InChIKeyJBQJSTQXHFJJPI-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.61
Rot. Bonds4

About 4-(benzotriazol-1-yl)-5-methylhexan-2-one

4-(benzotriazol-1-yl)-5-methylhexan-2-one (PubChem CID 86056304) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-5-methylhexan-2-one.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-5-methylhexan-2-one
PubChem CID86056304
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-(benzotriazol-1-yl)-5-methylhexan-2-one
SMILESCC(=O)CC(C(C)C)n1nnc2ccccc21
InChIInChI=1S/C13H17N3O/c1-9(2)13(8-10(3)17)16-12-7-5-4-6-11(12)14-15-16/h4-7,9,13H,8H2,1-3H3
InChIKeyJBQJSTQXHFJJPI-UHFFFAOYSA-N
XLogP2.61
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Benzotriazole-1-propanoic acid
CID 563218
3-Benzotriazol-1-yl-butyric acid
CID 563322
3-(1H-1,2,3-benzotriazol-1-yl)-2-methylpropanoic acid
CID 2913712
1-Ethylbenzotriazole
CID 27939
1-(Methoxymethyl)-1H-benzotriazole
CID 542390
2-(1H-1,2,3-benzotriazol-1-yl)-1-cyclopropylethanone
CID 698837
alpha-Methyl-1H-benzotriazole-1-acetic acid
CID 2756596
1-Pentabenzotriazole
CID 3708772
1-Butyl-1H-benzotriazole
CID 4401906
(4-Benzotriazol-1-yl-piperidin-1-yl)-cyclohexyl-methanone
CID 646479
1-octyl-1H-benzotriazole
CID 3678166
1-Propyl-1H-1,2,3-benzotriazole
CID 3754503

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-5-methylhexan-2-one?
The IUPAC name of 4-(benzotriazol-1-yl)-5-methylhexan-2-one (CID 86056304) is 4-(benzotriazol-1-yl)-5-methylhexan-2-one.
What is the SMILES notation for 4-(benzotriazol-1-yl)-5-methylhexan-2-one?
The canonical SMILES for 4-(benzotriazol-1-yl)-5-methylhexan-2-one is CC(=O)CC(C(C)C)n1nnc2ccccc21.
What is the InChIKey of 4-(benzotriazol-1-yl)-5-methylhexan-2-one?
The InChIKey is JBQJSTQXHFJJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9(2)13(8-10(3)17)16-12-7-5-4-6-11(12)14-15-16/h4-7,9,13H,8H2,1-3H3.
What are the key properties of 4-(benzotriazol-1-yl)-5-methylhexan-2-one?
4-(benzotriazol-1-yl)-5-methylhexan-2-one has a molecular weight of 231.30 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-5-methylhexan-2-one is sourced from PubChem (CID 86056304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).